REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ykm_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.604 122.175 120.570 0.002 0.000 2.396 2 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 2 I C 0.325 176.443 176.117 0.002 0.000 1.056 2 I CA 0.021 61.322 61.300 0.002 0.000 1.365 2 I CB 0.203 38.204 38.000 0.002 0.000 1.407 2 I HN 0.263 nan 8.210 nan 0.000 0.509 3 E N 6.183 126.384 120.200 0.002 0.000 2.151 3 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 3 E C -0.573 176.028 176.600 0.002 0.000 0.936 3 E CA -0.894 55.507 56.400 0.002 0.000 0.777 3 E CB 2.659 32.359 29.700 0.001 0.000 1.108 3 E HN 0.243 nan 8.360 nan 0.000 0.401 4 L N 1.599 122.823 121.223 0.002 0.000 2.544 4 L HA 0.384 4.724 4.340 -0.000 0.000 0.256 4 L C 0.299 177.170 176.870 0.002 0.000 1.097 4 L CA -0.736 54.106 54.840 0.003 0.000 0.812 4 L CB 0.350 42.411 42.059 0.003 0.000 1.440 4 L HN 0.434 nan 8.230 nan 0.000 0.496 5 L N 1.723 122.947 121.223 0.002 0.000 2.453 5 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 5 L C -1.846 175.026 176.870 0.003 0.000 1.182 5 L CA -1.495 53.346 54.840 0.002 0.000 0.858 5 L CB -0.003 42.056 42.059 0.002 0.000 1.120 5 L HN 0.453 nan 8.230 nan 0.000 0.474 6 P HA 0.102 nan 4.420 nan 0.000 0.275 6 P C -0.543 176.760 177.300 0.005 0.000 1.227 6 P CA -0.493 62.609 63.100 0.003 0.000 0.781 6 P CB 0.602 32.303 31.700 0.002 0.000 0.906 7 E N 1.180 121.384 120.200 0.007 0.000 2.398 7 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 7 E C -0.487 176.120 176.600 0.011 0.000 1.046 7 E CA -0.182 56.224 56.400 0.011 0.000 0.908 7 E CB 0.401 30.110 29.700 0.015 0.000 0.963 7 E HN 0.355 nan 8.360 nan 0.000 0.431 8 T N 6.694 121.256 114.554 0.013 0.000 2.829 8 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 8 T C -2.012 172.699 174.700 0.019 0.000 0.970 8 T CA -0.965 61.143 62.100 0.013 0.000 1.168 8 T CB 0.359 69.234 68.868 0.012 0.000 0.911 8 T HN 0.416 nan 8.240 nan 0.000 0.535 9 P HA 0.154 nan 4.420 nan 0.000 0.271 9 P C -0.060 177.255 177.300 0.026 0.000 1.218 9 P CA -0.415 62.694 63.100 0.016 0.000 0.780 9 P CB 0.696 32.400 31.700 0.007 0.000 0.901 10 S N 1.514 117.235 115.700 0.034 0.000 2.592 10 S HA 0.192 4.662 4.470 -0.000 0.000 0.271 10 S C -0.276 174.347 174.600 0.038 0.000 1.326 10 S CA -0.316 57.917 58.200 0.056 0.000 1.024 10 S CB -0.045 63.199 63.200 0.072 0.000 0.921 10 S HN 0.380 nan 8.310 nan 0.000 0.527 11 Q N 1.173 121.002 119.800 0.049 0.000 2.456 11 Q HA 0.281 4.621 4.340 -0.000 0.000 0.284 11 Q C -0.458 175.571 176.000 0.048 0.000 1.061 11 Q CA -0.612 55.209 55.803 0.031 0.000 0.799 11 Q CB 1.561 30.309 28.738 0.016 0.000 1.445 11 Q HN 0.776 nan 8.270 nan 0.000 0.411 12 T N -0.051 114.520 114.554 0.028 0.000 2.932 12 T HA 0.176 4.526 4.350 -0.000 0.000 0.312 12 T C 1.163 175.883 174.700 0.033 0.000 1.071 12 T CA 0.761 62.882 62.100 0.034 0.000 1.128 12 T CB 0.472 69.341 68.868 0.002 0.000 0.984 12 T HN 0.615 nan 8.240 nan 0.000 0.549 13 A N 3.533 126.391 122.820 0.063 0.000 2.067 13 A HA 0.453 4.772 4.320 -0.000 0.000 0.219 13 A C 1.440 178.987 177.584 -0.062 0.000 1.158 13 A CA 0.998 53.039 52.037 0.008 0.000 0.661 13 A CB -1.391 17.643 19.000 0.057 0.000 0.801 13 A HN 2.005 nan 8.150 nan 0.000 0.452 14 G N -1.548 107.216 108.800 -0.060 0.000 2.758 14 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 14 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 14 G C -1.196 173.586 174.900 -0.196 0.000 1.389 14 G CA -0.218 44.811 45.100 -0.119 0.000 0.845 14 G HN 0.171 nan 8.290 nan 0.000 0.572 15 P HA -0.070 nan 4.420 nan 0.000 0.218 15 P C 0.583 177.610 177.300 -0.455 0.000 1.149 15 P CA 1.589 64.409 63.100 -0.467 0.000 0.817 15 P CB 0.001 31.237 31.700 -0.773 0.000 0.785 16 Y N -0.680 119.575 120.300 -0.075 0.000 2.811 16 Y HA 0.204 4.753 4.550 -0.000 0.000 0.330 16 Y C 1.989 177.798 175.900 -0.150 0.000 1.081 16 Y CA -1.026 57.022 58.100 -0.087 0.000 1.408 16 Y CB -0.953 37.478 38.460 -0.049 0.000 1.235 16 Y HN -0.226 nan 8.280 nan 0.000 0.529 17 V N -0.219 119.581 119.914 -0.190 0.000 2.720 17 V HA -0.295 3.825 4.120 -0.000 0.000 0.256 17 V C 1.709 177.640 176.094 -0.273 0.000 1.082 17 V CA 2.188 64.318 62.300 -0.283 0.000 1.101 17 V CB -0.263 31.349 31.823 -0.353 0.000 0.693 17 V HN 0.654 nan 8.190 nan 0.000 0.479 18 H N 0.275 119.324 119.070 -0.035 0.000 2.457 18 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 18 H C 2.221 177.513 175.328 -0.060 0.000 1.064 18 H CA 1.658 57.690 56.048 -0.027 0.000 1.330 18 H CB -0.180 29.630 29.762 0.080 0.000 1.395 18 H HN 0.652 nan 8.280 nan 0.000 0.541 19 I N -1.807 118.801 120.570 0.063 0.000 2.614 19 I HA -0.003 4.167 4.170 -0.000 0.000 0.258 19 I C 2.098 178.188 176.117 -0.045 0.000 1.189 19 I CA 1.661 62.963 61.300 0.003 0.000 1.462 19 I CB -0.015 37.981 38.000 -0.006 0.000 1.092 19 I HN 0.143 nan 8.210 nan 0.000 0.442 20 G N 0.943 109.695 108.800 -0.081 0.000 2.748 20 G HA2 0.306 4.266 3.960 -0.000 0.000 0.204 20 G HA3 0.306 4.266 3.960 -0.000 0.000 0.204 20 G C 1.357 176.172 174.900 -0.142 0.000 1.095 20 G CA -0.042 44.993 45.100 -0.108 0.000 0.775 20 G HN 0.365 nan 8.290 nan 0.000 0.531 21 L N -0.230 120.867 121.223 -0.210 0.000 2.817 21 L HA 0.496 4.836 4.340 -0.000 0.000 0.248 21 L C 0.966 177.814 176.870 -0.036 0.000 1.133 21 L CA 0.268 54.960 54.840 -0.247 0.000 0.935 21 L CB 1.031 42.642 42.059 -0.747 0.000 1.266 21 L HN 0.178 nan 8.230 nan 0.000 0.535 22 A N -0.201 122.607 122.820 -0.020 0.000 3.453 22 A HA 0.402 4.722 4.320 -0.000 0.000 0.262 22 A C 0.501 177.966 177.584 -0.199 0.000 1.026 22 A CA -0.323 51.677 52.037 -0.061 0.000 0.938 22 A CB 0.046 19.211 19.000 0.275 0.000 1.246 22 A HN 0.067 nan 8.150 nan 0.000 0.546 23 L N 0.238 121.334 121.223 -0.211 0.000 2.043 23 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 23 L C 2.380 179.127 176.870 -0.205 0.000 1.075 23 L CA 2.515 57.253 54.840 -0.171 0.000 0.752 23 L CB -0.317 41.660 42.059 -0.136 0.000 0.891 23 L HN 0.799 nan 8.230 nan 0.000 0.432 24 E N -0.582 119.412 120.200 -0.343 0.000 2.107 24 E HA -0.167 4.182 4.350 -0.000 0.000 0.191 24 E C 2.175 178.647 176.600 -0.213 0.000 0.982 24 E CA 0.868 57.094 56.400 -0.289 0.000 0.809 24 E CB -0.036 29.427 29.700 -0.395 0.000 0.756 24 E HN 0.461 nan 8.360 nan 0.000 0.459 25 A N 0.474 123.124 122.820 -0.283 0.000 2.119 25 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 25 A C 2.022 179.550 177.584 -0.093 0.000 1.153 25 A CA 1.176 53.131 52.037 -0.137 0.000 0.692 25 A CB -0.183 18.746 19.000 -0.119 0.000 0.799 25 A HN 0.320 nan 8.150 nan 0.000 0.458 26 A N -1.728 121.051 122.820 -0.069 0.000 2.308 26 A HA 0.445 4.765 4.320 -0.000 0.000 0.217 26 A C 1.676 179.253 177.584 -0.011 0.000 1.216 26 A CA 0.968 53.014 52.037 0.016 0.000 0.864 26 A CB -0.784 18.245 19.000 0.047 0.000 0.902 26 A HN 1.717 nan 8.150 nan 0.000 0.499 27 G N -0.108 108.670 108.800 -0.036 0.000 2.179 27 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 27 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 27 G C -0.160 174.715 174.900 -0.042 0.000 1.010 27 G CA 0.388 45.468 45.100 -0.033 0.000 0.736 27 G HN 0.494 nan 8.290 nan 0.000 0.513 28 N N 0.722 119.389 118.700 -0.054 0.000 2.430 28 N HA 0.559 5.299 4.740 -0.000 0.000 0.298 28 N C -2.251 173.223 175.510 -0.061 0.000 1.130 28 N CA -1.559 51.459 53.050 -0.054 0.000 0.894 28 N CB 1.714 40.168 38.487 -0.054 0.000 1.209 28 N HN 0.083 nan 8.380 nan 0.000 0.503 29 P HA 0.035 nan 4.420 nan 0.000 0.268 29 P C -0.066 177.200 177.300 -0.056 0.000 1.204 29 P CA -0.050 63.020 63.100 -0.048 0.000 0.768 29 P CB 0.233 31.911 31.700 -0.037 0.000 0.842 30 T N 1.392 115.911 114.554 -0.059 0.000 2.847 30 T HA 0.463 4.813 4.350 -0.000 0.000 0.279 30 T C 0.529 175.207 174.700 -0.037 0.000 0.984 30 T CA -0.715 61.348 62.100 -0.062 0.000 0.988 30 T CB 1.155 69.976 68.868 -0.078 0.000 1.040 30 T HN 0.301 nan 8.240 nan 0.000 0.528 31 R N -0.049 120.434 120.500 -0.028 0.000 2.606 31 R HA 0.362 4.702 4.340 -0.000 0.000 0.249 31 R C 1.068 177.369 176.300 0.001 0.000 1.127 31 R CA -0.871 55.222 56.100 -0.011 0.000 1.133 31 R CB 0.364 30.660 30.300 -0.007 0.000 1.243 31 R HN 0.648 nan 8.270 nan 0.000 0.558 32 D N 0.952 121.359 120.400 0.011 0.000 2.104 32 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 32 D C -0.070 176.252 176.300 0.038 0.000 0.994 32 D CA 1.708 55.720 54.000 0.021 0.000 0.830 32 D CB 0.287 41.100 40.800 0.022 0.000 0.959 32 D HN 0.345 nan 8.370 nan 0.000 0.452 33 Q N 0.735 120.565 119.800 0.049 0.000 2.341 33 Q HA 0.292 4.632 4.340 -0.000 0.000 0.268 33 Q C -0.639 175.418 176.000 0.095 0.000 1.013 33 Q CA -0.407 55.446 55.803 0.083 0.000 0.798 33 Q CB 2.207 31.003 28.738 0.097 0.000 1.253 33 Q HN 0.021 nan 8.270 nan 0.000 0.457 34 E N 2.499 122.771 120.200 0.120 0.000 2.256 34 E HA 0.428 4.777 4.350 -0.000 0.000 0.267 34 E C -0.638 176.107 176.600 0.242 0.000 0.892 34 E CA -0.848 55.630 56.400 0.130 0.000 0.775 34 E CB 2.360 32.093 29.700 0.056 0.000 1.207 34 E HN 0.527 nan 8.360 nan 0.000 0.420 35 I N 2.335 123.053 120.570 0.247 0.000 2.301 35 I HA 0.270 4.440 4.170 -0.000 0.000 0.292 35 I C 0.203 176.598 176.117 0.462 0.000 1.046 35 I CA -0.176 61.310 61.300 0.311 0.000 1.282 35 I CB 0.626 38.711 38.000 0.141 0.000 1.409 35 I HN 0.270 nan 8.210 nan 0.000 0.484 36 W N 5.485 126.881 121.300 0.160 0.000 3.698 36 W HA 0.168 4.828 4.660 -0.001 0.000 0.348 36 W C 0.590 177.166 176.519 0.095 0.000 1.157 36 W CA -0.662 56.753 57.345 0.116 0.000 0.951 36 W CB 1.265 30.795 29.460 0.118 0.000 1.671 36 W HN 0.533 nan 8.180 nan 0.000 0.615 37 N N 1.423 119.818 118.700 -0.508 0.000 2.521 37 N HA -0.042 4.698 4.740 -0.000 0.000 0.188 37 N C 0.040 175.538 175.510 -0.020 0.000 1.146 37 N CA 0.465 53.279 53.050 -0.393 0.000 0.893 37 N CB -0.253 37.855 38.487 -0.631 0.000 0.975 37 N HN 0.169 nan 8.380 nan 0.000 0.451 38 R N 0.483 121.031 120.500 0.081 0.000 2.755 38 R HA 0.271 4.610 4.340 -0.000 0.000 0.268 38 R C 0.298 176.643 176.300 0.075 0.000 1.295 38 R CA -0.385 55.789 56.100 0.123 0.000 1.379 38 R CB 0.233 30.599 30.300 0.109 0.000 1.170 38 R HN 0.051 nan 8.270 nan 0.000 0.584 39 L N 1.418 122.666 121.223 0.042 0.000 2.109 39 L HA 0.095 4.435 4.340 -0.000 0.000 0.207 39 L C 0.915 177.727 176.870 -0.098 0.000 1.086 39 L CA 1.267 56.042 54.840 -0.107 0.000 0.760 39 L CB -0.065 41.897 42.059 -0.162 0.000 0.910 39 L HN 0.416 nan 8.230 nan 0.000 0.437 40 A N -0.625 122.279 122.820 0.141 0.000 2.318 40 A HA 0.506 4.825 4.320 -0.000 0.000 0.324 40 A C -0.210 177.511 177.584 0.229 0.000 1.170 40 A CA -0.640 51.558 52.037 0.268 0.000 0.810 40 A CB 0.583 19.760 19.000 0.294 0.000 1.198 40 A HN 0.034 nan 8.150 nan 0.000 0.484 41 K N 2.496 123.017 120.400 0.202 0.000 2.185 41 K HA 0.266 4.586 4.320 -0.000 0.000 0.271 41 K C -1.808 174.909 176.600 0.196 0.000 1.013 41 K CA -1.670 54.703 56.287 0.145 0.000 0.943 41 K CB 0.924 33.478 32.500 0.090 0.000 0.998 41 K HN 0.313 nan 8.250 nan 0.000 0.468 42 P HA -0.227 nan 4.420 nan 0.000 0.219 42 P C 0.169 177.393 177.300 -0.127 0.000 1.145 42 P CA 1.410 64.463 63.100 -0.079 0.000 0.813 42 P CB 0.115 31.772 31.700 -0.072 0.000 0.771 43 D N -2.202 118.207 120.400 0.016 0.000 2.368 43 D HA 0.134 4.774 4.640 -0.000 0.000 0.218 43 D C 0.288 176.654 176.300 0.110 0.000 1.112 43 D CA -0.285 53.734 54.000 0.031 0.000 0.834 43 D CB -0.070 40.741 40.800 0.018 0.000 0.953 43 D HN -0.016 nan 8.370 nan 0.000 0.505 44 A N 2.235 125.197 122.820 0.238 0.000 2.388 44 A HA 0.468 4.788 4.320 -0.000 0.000 0.257 44 A C -2.096 175.590 177.584 0.170 0.000 1.095 44 A CA -1.087 51.068 52.037 0.197 0.000 0.791 44 A CB 0.200 19.317 19.000 0.196 0.000 1.029 44 A HN 0.095 nan 8.150 nan 0.000 0.489 45 P HA 0.439 nan 4.420 nan 0.000 0.272 45 P C 0.470 177.688 177.300 -0.137 0.000 1.223 45 P CA 1.200 64.275 63.100 -0.040 0.000 0.784 45 P CB 0.746 32.403 31.700 -0.071 0.000 0.923 46 G N 0.790 109.529 108.800 -0.102 0.000 2.566 46 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.599 46 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.599 46 G C -1.076 173.773 174.900 -0.086 0.000 1.292 46 G CA -0.684 44.323 45.100 -0.155 0.000 0.922 46 G HN 0.693 nan 8.290 nan 0.000 0.514 47 E N 0.515 120.643 120.200 -0.121 0.000 2.052 47 E HA 0.233 4.583 4.350 -0.000 0.000 0.283 47 E C 0.043 176.609 176.600 -0.056 0.000 1.071 47 E CA -0.487 55.884 56.400 -0.049 0.000 0.851 47 E CB -0.009 29.646 29.700 -0.074 0.000 1.066 47 E HN 0.468 nan 8.360 nan 0.000 0.396 48 H N 5.415 124.471 119.070 -0.023 0.000 2.899 48 H HA 0.139 4.695 4.556 -0.000 0.000 0.303 48 H C 0.357 175.714 175.328 0.049 0.000 1.042 48 H CA 0.300 56.359 56.048 0.019 0.000 1.479 48 H CB 0.267 30.049 29.762 0.034 0.000 1.493 48 H HN 0.478 nan 8.280 nan 0.000 0.534 49 I N 0.988 121.640 120.570 0.136 0.000 2.892 49 I HA 0.408 4.578 4.170 -0.000 0.000 0.306 49 I C -1.229 174.990 176.117 0.170 0.000 1.078 49 I CA -1.410 59.993 61.300 0.171 0.000 1.032 49 I CB 2.239 40.390 38.000 0.252 0.000 1.229 49 I HN 0.212 nan 8.210 nan 0.000 0.435 50 L N 4.891 126.202 121.223 0.145 0.000 2.325 50 L HA 0.630 4.970 4.340 -0.000 0.000 0.281 50 L C -1.435 175.485 176.870 0.083 0.000 1.004 50 L CA -0.330 54.540 54.840 0.051 0.000 0.823 50 L CB 1.412 43.478 42.059 0.012 0.000 1.236 50 L HN 0.628 nan 8.230 nan 0.000 0.415 51 L N 6.600 127.856 121.223 0.056 0.000 2.307 51 L HA 0.659 4.998 4.340 -0.000 0.000 0.284 51 L C -0.863 175.931 176.870 -0.127 0.000 1.023 51 L CA -0.826 54.073 54.840 0.099 0.000 0.810 51 L CB 1.662 43.883 42.059 0.270 0.000 1.231 51 L HN 0.539 nan 8.230 nan 0.000 0.423 52 L N 1.001 122.020 121.223 -0.341 0.000 2.424 52 L HA 1.074 5.414 4.340 -0.000 0.000 0.258 52 L C -0.504 175.792 176.870 -0.956 0.000 0.995 52 L CA -0.602 53.818 54.840 -0.700 0.000 0.821 52 L CB 1.067 42.910 42.059 -0.359 0.000 1.383 52 L HN 0.624 nan 8.230 nan 0.000 0.410 53 G N 0.757 108.741 108.800 -1.360 0.000 2.466 53 G HA2 0.530 4.490 3.960 -0.000 0.000 0.291 53 G HA3 0.530 4.490 3.960 -0.000 0.000 0.291 53 G C -2.068 172.400 174.900 -0.721 0.000 1.460 53 G CA -0.610 43.951 45.100 -0.898 0.000 0.791 53 G HN 0.752 nan 8.290 nan 0.000 0.505 54 Q N -1.112 118.536 119.800 -0.252 0.000 2.399 54 Q HA 0.696 5.036 4.340 -0.000 0.000 0.276 54 Q C -1.062 174.889 176.000 -0.082 0.000 1.098 54 Q CA -1.058 54.632 55.803 -0.187 0.000 0.827 54 Q CB 3.263 31.806 28.738 -0.326 0.000 1.386 54 Q HN 0.382 nan 8.270 nan 0.000 0.443 55 V N 1.802 121.632 119.914 -0.140 0.000 2.448 55 V HA 0.422 4.542 4.120 -0.000 0.000 0.295 55 V C -1.275 174.684 176.094 -0.225 0.000 1.025 55 V CA -0.733 61.543 62.300 -0.040 0.000 0.859 55 V CB 0.528 32.398 31.823 0.079 0.000 0.988 55 V HN 0.607 nan 8.190 nan 0.000 0.431 56 Y N 2.328 122.648 120.300 0.034 0.000 2.446 56 Y HA 0.571 5.121 4.550 -0.000 0.000 0.338 56 Y C 0.427 176.339 175.900 0.020 0.000 1.055 56 Y CA -1.016 57.095 58.100 0.018 0.000 1.101 56 Y CB 1.473 39.927 38.460 -0.011 0.000 1.221 56 Y HN 0.831 nan 8.280 nan 0.000 0.460 57 D N -0.411 120.092 120.400 0.171 0.000 2.539 57 D HA 0.263 4.903 4.640 -0.000 0.000 0.280 57 D C 1.394 177.731 176.300 0.062 0.000 1.208 57 D CA -0.481 53.578 54.000 0.098 0.000 1.088 57 D CB 0.149 40.996 40.800 0.079 0.000 1.149 57 D HN 0.624 nan 8.370 nan 0.000 0.596 58 G N -1.383 107.434 108.800 0.029 0.000 2.559 58 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 58 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 58 G C 0.762 175.631 174.900 -0.052 0.000 1.126 58 G CA 0.125 45.223 45.100 -0.003 0.000 0.778 58 G HN 0.424 nan 8.290 nan 0.000 0.543 59 N N 0.187 118.828 118.700 -0.099 0.000 2.203 59 N HA 0.141 4.880 4.740 -0.000 0.000 0.207 59 N C 1.562 176.788 175.510 -0.472 0.000 1.130 59 N CA 0.665 53.561 53.050 -0.257 0.000 0.861 59 N CB 0.698 39.042 38.487 -0.238 0.000 1.005 59 N HN 0.319 nan 8.380 nan 0.000 0.507 60 G N 0.708 109.371 108.800 -0.228 0.000 2.148 60 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 60 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 60 G C -0.305 174.629 174.900 0.057 0.000 0.981 60 G CA 0.154 45.180 45.100 -0.124 0.000 0.670 60 G HN 0.559 nan 8.290 nan 0.000 0.528 61 H N -0.792 118.379 119.070 0.167 0.000 2.467 61 H HA 0.584 5.140 4.556 -0.000 0.000 0.331 61 H C 0.907 176.278 175.328 0.071 0.000 1.120 61 H CA -1.103 55.018 56.048 0.121 0.000 1.270 61 H CB 1.133 30.927 29.762 0.054 0.000 1.466 61 H HN 0.176 nan 8.280 nan 0.000 0.504 62 L N 2.712 123.990 121.223 0.092 0.000 2.490 62 L HA 0.012 4.352 4.340 -0.000 0.000 0.274 62 L C -0.255 176.551 176.870 -0.107 0.000 1.201 62 L CA -0.280 54.471 54.840 -0.147 0.000 0.869 62 L CB 0.413 42.355 42.059 -0.195 0.000 1.123 62 L HN 0.392 nan 8.230 nan 0.000 0.484 63 V N 5.321 125.162 119.914 -0.122 0.000 2.320 63 V HA 0.186 4.306 4.120 -0.000 0.000 0.265 63 V C 1.003 177.040 176.094 -0.095 0.000 1.048 63 V CA -0.233 62.025 62.300 -0.070 0.000 0.865 63 V CB 0.665 32.481 31.823 -0.012 0.000 1.043 63 V HN 0.697 nan 8.190 nan 0.000 0.474 64 R N 2.370 122.754 120.500 -0.193 0.000 2.356 64 R HA 0.117 4.457 4.340 -0.000 0.000 0.234 64 R C 0.004 176.264 176.300 -0.068 0.000 0.929 64 R CA 0.263 56.196 56.100 -0.278 0.000 1.084 64 R CB 0.164 29.988 30.300 -0.793 0.000 1.105 64 R HN 0.877 nan 8.270 nan 0.000 0.515 65 D N -1.247 119.198 120.400 0.075 0.000 2.620 65 D HA -0.025 4.615 4.640 -0.000 0.000 0.260 65 D C -0.005 176.411 176.300 0.193 0.000 1.367 65 D CA -0.410 53.727 54.000 0.229 0.000 0.805 65 D CB 0.053 40.955 40.800 0.170 0.000 1.096 65 D HN -0.056 nan 8.370 nan 0.000 0.488 66 S N -0.219 115.614 115.700 0.221 0.000 2.592 66 S HA 0.579 5.049 4.470 -0.000 0.000 0.271 66 S C -0.381 174.448 174.600 0.383 0.000 1.326 66 S CA -0.784 57.552 58.200 0.226 0.000 1.024 66 S CB 0.965 64.249 63.200 0.141 0.000 0.921 66 S HN 0.217 nan 8.310 nan 0.000 0.527 67 F N 1.727 121.781 119.950 0.174 0.000 2.539 67 F HA 0.723 5.250 4.527 -0.000 0.000 0.318 67 F C -1.873 174.026 175.800 0.166 0.000 1.135 67 F CA -1.302 56.812 58.000 0.189 0.000 0.915 67 F CB 1.164 40.247 39.000 0.139 0.000 1.176 67 F HN 0.546 nan 8.300 nan 0.000 0.440 68 L N 4.891 125.696 121.223 -0.697 0.000 2.370 68 L HA 0.577 4.917 4.340 -0.000 0.000 0.266 68 L C -0.892 175.512 176.870 -0.777 0.000 1.002 68 L CA -0.540 53.942 54.840 -0.597 0.000 0.818 68 L CB 2.247 43.923 42.059 -0.638 0.000 1.325 68 L HN 0.551 nan 8.230 nan 0.000 0.418 69 E N 1.225 121.179 120.200 -0.411 0.000 2.248 69 E HA 0.693 5.043 4.350 -0.000 0.000 0.267 69 E C -1.309 175.183 176.600 -0.180 0.000 0.877 69 E CA -0.810 55.386 56.400 -0.340 0.000 0.759 69 E CB 2.966 32.661 29.700 -0.007 0.000 1.182 69 E HN 0.416 nan 8.360 nan 0.000 0.418 70 V N -0.340 119.409 119.914 -0.275 0.000 2.815 70 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 70 V C -0.981 175.239 176.094 0.210 0.000 1.064 70 V CA -0.852 61.419 62.300 -0.049 0.000 0.952 70 V CB 2.142 33.891 31.823 -0.124 0.000 1.020 70 V HN 0.813 nan 8.190 nan 0.000 0.439 71 W N 5.014 126.380 121.300 0.111 0.000 3.036 71 W HA 0.607 5.267 4.660 0.000 0.000 0.337 71 W C -1.430 175.243 176.519 0.257 0.000 1.055 71 W CA -0.430 57.070 57.345 0.259 0.000 1.248 71 W CB 2.024 31.673 29.460 0.315 0.000 1.335 71 W HN 1.024 nan 8.180 nan 0.000 0.446 72 Q N 3.731 123.421 119.800 -0.183 0.000 2.501 72 Q HA 0.820 5.160 4.340 -0.000 0.000 0.288 72 Q C -1.278 174.336 176.000 -0.643 0.000 1.051 72 Q CA -0.964 54.664 55.803 -0.292 0.000 0.788 72 Q CB 2.210 30.867 28.738 -0.136 0.000 1.469 72 Q HN 0.335 nan 8.270 nan 0.000 0.416 73 A N 1.089 123.349 122.820 -0.933 0.000 2.271 73 A HA 0.492 4.812 4.320 -0.000 0.000 0.288 73 A C -0.411 176.849 177.584 -0.539 0.000 1.094 73 A CA -0.085 51.315 52.037 -1.061 0.000 0.828 73 A CB 0.160 18.494 19.000 -1.109 0.000 1.091 73 A HN 0.886 nan 8.150 nan 0.000 0.493 74 D N -0.111 119.996 120.400 -0.488 0.000 2.398 74 D HA 0.395 5.035 4.640 -0.000 0.000 0.264 74 D C 1.135 177.101 176.300 -0.557 0.000 1.263 74 D CA 0.192 53.767 54.000 -0.708 0.000 1.037 74 D CB 0.086 40.543 40.800 -0.571 0.000 1.101 74 D HN 0.451 nan 8.370 nan 0.000 0.551 75 A N -0.577 121.917 122.820 -0.544 0.000 2.019 75 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 75 A C 1.581 179.005 177.584 -0.266 0.000 1.164 75 A CA 1.122 52.935 52.037 -0.374 0.000 0.644 75 A CB -0.701 18.101 19.000 -0.330 0.000 0.805 75 A HN 0.536 nan 8.150 nan 0.000 0.449 76 N N -0.870 117.683 118.700 -0.245 0.000 2.336 76 N HA 0.150 4.890 4.740 -0.000 0.000 0.189 76 N C 0.941 176.350 175.510 -0.169 0.000 1.113 76 N CA 0.941 53.888 53.050 -0.172 0.000 0.858 76 N CB 0.392 38.799 38.487 -0.133 0.000 0.970 76 N HN 0.614 nan 8.380 nan 0.000 0.471 77 G N 1.251 109.910 108.800 -0.235 0.000 2.204 77 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.244 77 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.244 77 G C -0.498 174.268 174.900 -0.225 0.000 1.062 77 G CA -0.253 44.703 45.100 -0.241 0.000 0.798 77 G HN 0.350 nan 8.290 nan 0.000 0.496 78 E N -0.852 119.193 120.200 -0.259 0.000 2.248 78 E HA 0.460 4.810 4.350 -0.000 0.000 0.267 78 E C -0.983 175.474 176.600 -0.238 0.000 0.877 78 E CA -0.957 55.349 56.400 -0.156 0.000 0.759 78 E CB 1.560 31.221 29.700 -0.065 0.000 1.182 78 E HN 0.258 nan 8.360 nan 0.000 0.418 79 Y N 1.880 122.139 120.300 -0.068 0.000 2.404 79 Y HA 0.054 4.604 4.550 -0.000 0.000 0.344 79 Y C 0.389 176.287 175.900 -0.003 0.000 0.995 79 Y CA -0.435 57.588 58.100 -0.128 0.000 1.201 79 Y CB 0.836 39.252 38.460 -0.074 0.000 1.151 79 Y HN 0.180 nan 8.280 nan 0.000 0.517 80 Q N 4.309 124.176 119.800 0.110 0.000 2.441 80 Q HA 0.038 4.378 4.340 -0.000 0.000 0.234 80 Q C 0.452 176.628 176.000 0.293 0.000 1.078 80 Q CA -0.193 55.713 55.803 0.170 0.000 0.907 80 Q CB 0.697 29.518 28.738 0.137 0.000 1.269 80 Q HN 0.822 nan 8.270 nan 0.000 0.502 81 D N 0.802 121.422 120.400 0.366 0.000 2.194 81 D HA -0.088 4.552 4.640 -0.000 0.000 0.204 81 D C 0.267 176.738 176.300 0.283 0.000 0.964 81 D CA 0.246 54.506 54.000 0.433 0.000 0.846 81 D CB 0.155 41.155 40.800 0.333 0.000 0.962 81 D HN 0.303 nan 8.370 nan 0.000 0.490 82 A N 0.662 123.602 122.820 0.200 0.000 2.655 82 A HA 0.141 4.461 4.320 -0.000 0.000 0.297 82 A C -0.759 176.924 177.584 0.164 0.000 1.461 82 A CA -0.420 51.709 52.037 0.154 0.000 1.146 82 A CB -1.307 17.754 19.000 0.102 0.000 1.108 82 A HN 0.296 nan 8.150 nan 0.000 0.550 83 Y N 3.532 123.888 120.300 0.093 0.000 2.465 83 Y HA 0.300 4.850 4.550 -0.000 0.000 0.331 83 Y C 0.270 176.213 175.900 0.072 0.000 1.102 83 Y CA 0.770 58.928 58.100 0.096 0.000 1.358 83 Y CB 0.338 38.864 38.460 0.109 0.000 1.213 83 Y HN 0.719 nan 8.280 nan 0.000 0.525 84 N N 5.364 123.910 118.700 -0.257 0.000 2.371 84 N HA 0.157 4.896 4.740 -0.000 0.000 0.280 84 N C -0.443 174.908 175.510 -0.265 0.000 1.084 84 N CA -0.505 52.470 53.050 -0.125 0.000 0.892 84 N CB 1.428 39.889 38.487 -0.044 0.000 1.653 84 N HN 0.833 nan 8.380 nan 0.000 0.480 85 L N 1.763 122.917 121.223 -0.115 0.000 2.610 85 L HA 0.120 4.460 4.340 -0.000 0.000 0.232 85 L C 1.299 178.138 176.870 -0.052 0.000 1.149 85 L CA 0.746 55.535 54.840 -0.085 0.000 0.872 85 L CB 0.103 42.180 42.059 0.029 0.000 0.992 85 L HN 0.558 nan 8.230 nan 0.000 0.447 86 E N -0.639 119.534 120.200 -0.045 0.000 2.447 86 E HA 0.024 4.374 4.350 -0.000 0.000 0.195 86 E C 0.153 176.740 176.600 -0.023 0.000 1.028 86 E CA -0.259 56.130 56.400 -0.019 0.000 0.876 86 E CB 0.347 30.044 29.700 -0.004 0.000 0.885 86 E HN 0.411 nan 8.360 nan 0.000 0.500 87 N N 0.610 119.277 118.700 -0.054 0.000 2.508 87 N HA 0.031 4.771 4.740 -0.000 0.000 0.264 87 N C 0.576 176.080 175.510 -0.010 0.000 1.216 87 N CA 0.176 53.204 53.050 -0.036 0.000 0.943 87 N CB 1.193 39.636 38.487 -0.073 0.000 1.113 87 N HN 0.022 nan 8.380 nan 0.000 0.447 88 A N 1.342 124.186 122.820 0.041 0.000 1.969 88 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 88 A C 0.358 178.037 177.584 0.158 0.000 1.169 88 A CA 1.105 53.195 52.037 0.088 0.000 0.635 88 A CB -0.158 18.898 19.000 0.094 0.000 0.810 88 A HN 0.575 nan 8.150 nan 0.000 0.445 89 F N -0.500 119.428 119.950 -0.037 0.000 2.578 89 F HA 0.559 5.085 4.527 -0.000 0.000 0.311 89 F C -1.483 174.280 175.800 -0.062 0.000 1.094 89 F CA -1.449 56.520 58.000 -0.052 0.000 0.923 89 F CB 1.547 40.502 39.000 -0.075 0.000 1.230 89 F HN -0.059 nan 8.300 nan 0.000 0.450 90 N N 2.800 120.892 118.700 -1.014 0.000 2.296 90 N HA 0.214 4.954 4.740 -0.000 0.000 0.294 90 N C -0.220 174.719 175.510 -0.951 0.000 1.033 90 N CA -0.368 52.275 53.050 -0.679 0.000 0.839 90 N CB 2.256 40.461 38.487 -0.471 0.000 1.395 90 N HN 0.572 nan 8.380 nan 0.000 0.479 91 S N 0.702 116.170 115.700 -0.386 0.000 2.481 91 S HA 0.059 4.529 4.470 -0.000 0.000 0.231 91 S C 0.268 174.937 174.600 0.115 0.000 0.996 91 S CA 0.518 58.555 58.200 -0.270 0.000 0.942 91 S CB -0.072 62.859 63.200 -0.448 0.000 0.768 91 S HN 0.500 nan 8.310 nan 0.000 0.520 92 F N 0.779 120.893 119.950 0.273 0.000 2.492 92 F HA 0.689 5.216 4.527 -0.000 0.000 0.327 92 F C 0.308 176.274 175.800 0.276 0.000 1.079 92 F CA -0.462 57.792 58.000 0.423 0.000 0.967 92 F CB 1.470 40.759 39.000 0.481 0.000 1.169 92 F HN 0.001 nan 8.300 nan 0.000 0.472 93 G N 3.903 112.317 108.800 -0.643 0.000 2.646 93 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 93 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 93 G C -2.025 172.457 174.900 -0.698 0.000 1.445 93 G CA -1.086 43.744 45.100 -0.450 0.000 0.814 93 G HN 0.691 nan 8.290 nan 0.000 0.495 94 R N -0.507 119.751 120.500 -0.403 0.000 2.686 94 R HA 0.816 5.156 4.340 -0.000 0.000 0.283 94 R C -0.947 175.002 176.300 -0.584 0.000 0.978 94 R CA -0.721 55.151 56.100 -0.381 0.000 0.897 94 R CB 2.614 32.964 30.300 0.083 0.000 1.192 94 R HN 0.616 nan 8.270 nan 0.000 0.457 95 T N -0.062 114.114 114.554 -0.630 0.000 2.787 95 T HA 0.855 5.204 4.350 -0.000 0.000 0.297 95 T C -1.808 172.739 174.700 -0.255 0.000 1.221 95 T CA -0.384 61.285 62.100 -0.718 0.000 1.006 95 T CB 1.880 70.449 68.868 -0.498 0.000 1.328 95 T HN 0.717 nan 8.240 nan 0.000 0.509 96 A N 0.939 123.771 122.820 0.020 0.000 2.610 96 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 96 A C -0.566 177.184 177.584 0.276 0.000 1.086 96 A CA -0.434 51.766 52.037 0.272 0.000 0.677 96 A CB 1.208 20.517 19.000 0.516 0.000 1.278 96 A HN 1.154 nan 8.150 nan 0.000 0.414 97 T N -0.325 114.402 114.554 0.289 0.000 2.770 97 T HA 0.690 5.040 4.350 -0.000 0.000 0.283 97 T C 0.197 175.016 174.700 0.198 0.000 0.988 97 T CA 0.212 62.448 62.100 0.227 0.000 0.957 97 T CB 0.853 69.839 68.868 0.197 0.000 0.930 97 T HN 1.512 nan 8.240 nan 0.000 0.443 98 T N 0.214 114.856 114.554 0.146 0.000 2.870 98 T HA 0.549 4.898 4.350 -0.000 0.000 0.277 98 T C 0.580 175.375 174.700 0.158 0.000 1.000 98 T CA -0.985 61.228 62.100 0.189 0.000 0.982 98 T CB 0.711 69.668 68.868 0.149 0.000 1.249 98 T HN 0.371 nan 8.240 nan 0.000 0.589 99 F N 0.421 120.431 119.950 0.100 0.000 2.367 99 F HA 0.073 4.600 4.527 -0.001 0.000 0.298 99 F C 2.161 177.996 175.800 0.059 0.000 1.094 99 F CA 0.669 58.716 58.000 0.078 0.000 1.409 99 F CB 0.043 39.091 39.000 0.080 0.000 1.064 99 F HN 0.529 nan 8.300 nan 0.000 0.528 100 D N -0.248 120.290 120.400 0.230 0.000 2.271 100 D HA 0.125 4.764 4.640 -0.000 0.000 0.206 100 D C 0.717 177.077 176.300 0.101 0.000 0.967 100 D CA 0.711 54.797 54.000 0.144 0.000 0.867 100 D CB 0.184 41.057 40.800 0.122 0.000 0.960 100 D HN 0.111 nan 8.370 nan 0.000 0.509 101 A N 0.418 123.298 122.820 0.100 0.000 2.745 101 A HA 0.531 4.851 4.320 -0.000 0.000 0.301 101 A C 0.952 178.569 177.584 0.055 0.000 1.188 101 A CA -0.472 51.609 52.037 0.074 0.000 0.746 101 A CB 1.005 20.063 19.000 0.097 0.000 1.207 101 A HN 0.039 nan 8.150 nan 0.000 0.432 102 G N 0.519 109.323 108.800 0.007 0.000 2.990 102 G HA2 0.211 4.171 3.960 -0.000 0.000 0.206 102 G HA3 0.211 4.171 3.960 -0.000 0.000 0.206 102 G C 0.328 175.204 174.900 -0.038 0.000 1.169 102 G CA 0.505 45.583 45.100 -0.037 0.000 0.819 102 G HN 0.665 nan 8.290 nan 0.000 0.517 103 E N 0.658 120.849 120.200 -0.015 0.000 2.234 103 E HA 0.362 4.712 4.350 -0.000 0.000 0.266 103 E C -0.243 176.363 176.600 0.011 0.000 0.877 103 E CA -1.315 55.038 56.400 -0.079 0.000 0.758 103 E CB 1.176 30.807 29.700 -0.115 0.000 1.170 103 E HN 0.312 nan 8.360 nan 0.000 0.415 104 W N 3.286 124.577 121.300 -0.015 0.000 2.375 104 W HA 0.541 5.201 4.660 -0.000 0.000 0.336 104 W C -0.802 175.685 176.519 -0.053 0.000 1.160 104 W CA -0.731 56.596 57.345 -0.030 0.000 1.266 104 W CB 0.574 30.008 29.460 -0.043 0.000 1.195 104 W HN 0.461 nan 8.180 nan 0.000 0.599 105 T N 0.510 115.193 114.554 0.215 0.000 2.907 105 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 105 T C -1.477 173.256 174.700 0.054 0.000 1.043 105 T CA -0.881 61.243 62.100 0.039 0.000 1.003 105 T CB 2.307 71.141 68.868 -0.056 0.000 1.084 105 T HN 0.459 nan 8.240 nan 0.000 0.483 106 L N 1.800 122.989 121.223 -0.057 0.000 2.505 106 L HA 0.437 4.777 4.340 -0.000 0.000 0.266 106 L C -1.373 175.387 176.870 -0.182 0.000 0.954 106 L CA -0.437 54.374 54.840 -0.049 0.000 0.852 106 L CB 1.909 44.052 42.059 0.140 0.000 1.282 106 L HN 0.841 nan 8.230 nan 0.000 0.403 107 H N 3.318 122.428 119.070 0.067 0.000 2.595 107 H HA 0.608 5.163 4.556 -0.000 0.000 0.313 107 H C -0.546 174.846 175.328 0.107 0.000 1.023 107 H CA -0.254 55.853 56.048 0.099 0.000 1.218 107 H CB 1.853 31.674 29.762 0.098 0.000 1.403 107 H HN 0.619 nan 8.280 nan 0.000 0.477 108 T N 1.608 116.280 114.554 0.198 0.000 2.645 108 T HA 0.442 4.792 4.350 -0.000 0.000 0.300 108 T C -0.865 173.853 174.700 0.031 0.000 1.210 108 T CA -0.518 61.688 62.100 0.178 0.000 1.034 108 T CB 1.186 70.166 68.868 0.186 0.000 1.537 108 T HN 0.355 nan 8.240 nan 0.000 0.492 109 V N 0.163 120.037 119.914 -0.066 0.000 2.994 109 V HA 0.725 4.845 4.120 -0.000 0.000 0.318 109 V C -0.075 175.874 176.094 -0.242 0.000 1.085 109 V CA -1.081 61.039 62.300 -0.300 0.000 0.998 109 V CB 1.373 32.863 31.823 -0.555 0.000 1.063 109 V HN 0.947 nan 8.190 nan 0.000 0.447 110 K N 3.515 123.741 120.400 -0.290 0.000 2.379 110 K HA 0.362 4.682 4.320 -0.000 0.000 0.284 110 K C -2.297 174.082 176.600 -0.369 0.000 1.044 110 K CA -1.559 54.495 56.287 -0.388 0.000 0.974 110 K CB 0.736 32.947 32.500 -0.481 0.000 0.962 110 K HN 0.698 nan 8.250 nan 0.000 0.474 111 P HA 0.062 nan 4.420 nan 0.000 0.271 111 P C -0.208 176.916 177.300 -0.293 0.000 1.218 111 P CA -0.341 62.565 63.100 -0.323 0.000 0.780 111 P CB 1.081 32.604 31.700 -0.294 0.000 0.901 112 G N 1.123 109.743 108.800 -0.301 0.000 2.557 112 G HA2 0.388 4.347 3.960 -0.000 0.000 0.292 112 G HA3 0.388 4.347 3.960 -0.000 0.000 0.292 112 G C -0.504 174.287 174.900 -0.181 0.000 1.237 112 G CA -0.650 44.316 45.100 -0.223 0.000 0.978 112 G HN 0.358 nan 8.290 nan 0.000 0.498 113 V N 0.317 120.165 119.914 -0.110 0.000 2.555 113 V HA 0.359 4.479 4.120 -0.000 0.000 0.286 113 V C 0.591 176.661 176.094 -0.040 0.000 1.044 113 V CA -0.316 61.955 62.300 -0.049 0.000 1.026 113 V CB 0.632 32.446 31.823 -0.015 0.000 0.981 113 V HN 0.655 nan 8.190 nan 0.000 0.480 114 V N 2.321 122.241 119.914 0.011 0.000 2.769 114 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 114 V C -0.353 175.793 176.094 0.087 0.000 1.061 114 V CA -1.108 61.224 62.300 0.054 0.000 0.931 114 V CB 2.070 33.964 31.823 0.117 0.000 1.010 114 V HN 0.694 nan 8.190 nan 0.000 0.433 115 N N 2.835 121.577 118.700 0.070 0.000 2.495 115 N HA 0.397 5.137 4.740 -0.000 0.000 0.280 115 N C -0.117 175.424 175.510 0.051 0.000 1.168 115 N CA -0.444 52.637 53.050 0.053 0.000 0.978 115 N CB 0.970 39.478 38.487 0.034 0.000 1.191 115 N HN 1.028 nan 8.380 nan 0.000 0.497 116 N N -0.397 118.319 118.700 0.027 0.000 2.374 116 N HA 0.240 4.980 4.740 -0.000 0.000 0.284 116 N C 0.735 176.246 175.510 0.001 0.000 1.280 116 N CA -0.288 52.764 53.050 0.004 0.000 0.963 116 N CB -0.282 38.194 38.487 -0.019 0.000 1.141 116 N HN 0.407 nan 8.380 nan 0.000 0.565 117 A N -0.807 122.006 122.820 -0.012 0.000 1.933 117 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 117 A C 1.977 179.559 177.584 -0.003 0.000 1.175 117 A CA 2.063 54.095 52.037 -0.008 0.000 0.628 117 A CB -1.390 17.600 19.000 -0.016 0.000 0.814 117 A HN 0.872 nan 8.150 nan 0.000 0.444 118 A N -1.921 120.897 122.820 -0.004 0.000 2.238 118 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 118 A C 1.756 179.342 177.584 0.003 0.000 1.177 118 A CA 1.149 53.185 52.037 -0.001 0.000 0.804 118 A CB -0.948 18.050 19.000 -0.003 0.000 0.823 118 A HN 1.877 nan 8.150 nan 0.000 0.482 119 G N -1.574 107.229 108.800 0.006 0.000 2.159 119 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 119 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 119 G C 0.141 175.047 174.900 0.010 0.000 0.977 119 G CA 0.163 45.268 45.100 0.009 0.000 0.652 119 G HN 0.857 nan 8.290 nan 0.000 0.531 120 V N 1.425 121.344 119.914 0.009 0.000 2.461 120 V HA 0.426 4.546 4.120 -0.000 0.000 0.275 120 V C -1.595 174.510 176.094 0.018 0.000 1.047 120 V CA -1.688 60.618 62.300 0.010 0.000 0.955 120 V CB 1.436 33.261 31.823 0.004 0.000 0.988 120 V HN 0.084 nan 8.190 nan 0.000 0.471 121 P HA 0.180 nan 4.420 nan 0.000 0.267 121 P C -0.279 177.053 177.300 0.053 0.000 1.205 121 P CA 0.330 63.452 63.100 0.037 0.000 0.765 121 P CB 0.373 32.091 31.700 0.029 0.000 0.828 122 M N 2.317 121.968 119.600 0.085 0.000 2.367 122 M HA 0.500 4.980 4.480 -0.000 0.000 0.339 122 M C 0.578 176.994 176.300 0.193 0.000 1.177 122 M CA -0.790 54.585 55.300 0.125 0.000 1.068 122 M CB 1.499 34.175 32.600 0.127 0.000 1.602 122 M HN 0.283 nan 8.290 nan 0.000 0.457 123 A N 2.893 125.873 122.820 0.268 0.000 2.386 123 A HA 0.427 4.747 4.320 -0.000 0.000 0.248 123 A C -2.406 175.392 177.584 0.357 0.000 1.082 123 A CA -1.228 50.996 52.037 0.311 0.000 0.789 123 A CB -0.736 18.488 19.000 0.373 0.000 1.025 123 A HN 0.457 nan 8.150 nan 0.000 0.490 124 P HA 0.074 nan 4.420 nan 0.000 0.258 124 P C -0.603 176.764 177.300 0.112 0.000 1.187 124 P CA 1.040 64.222 63.100 0.136 0.000 0.767 124 P CB 0.064 31.829 31.700 0.109 0.000 0.770 125 H N 2.646 121.614 119.070 -0.169 0.000 2.946 125 H HA 0.623 5.179 4.556 -0.000 0.000 0.365 125 H C -1.184 173.977 175.328 -0.279 0.000 1.197 125 H CA -1.251 54.505 56.048 -0.487 0.000 1.131 125 H CB 1.329 30.603 29.762 -0.813 0.000 1.849 125 H HN 0.148 nan 8.280 nan 0.000 0.555 126 I N 2.213 122.613 120.570 -0.282 0.000 2.447 126 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 126 I C -0.500 175.609 176.117 -0.014 0.000 1.023 126 I CA -0.761 60.449 61.300 -0.150 0.000 1.083 126 I CB 1.630 39.533 38.000 -0.161 0.000 1.245 126 I HN 0.418 nan 8.210 nan 0.000 0.434 127 N N 7.813 126.604 118.700 0.152 0.000 2.430 127 N HA 0.447 5.186 4.740 -0.000 0.000 0.265 127 N C -0.684 174.972 175.510 0.242 0.000 1.100 127 N CA 0.079 53.286 53.050 0.261 0.000 0.961 127 N CB 1.699 40.415 38.487 0.381 0.000 1.075 127 N HN 0.433 nan 8.380 nan 0.000 0.478 128 I N 0.803 121.518 120.570 0.242 0.000 2.530 128 I HA 0.233 4.402 4.170 -0.000 0.000 0.297 128 I C -0.030 176.232 176.117 0.242 0.000 1.011 128 I CA -0.593 60.811 61.300 0.174 0.000 1.107 128 I CB 1.831 39.898 38.000 0.110 0.000 1.285 128 I HN 0.222 nan 8.210 nan 0.000 0.436 129 S N 5.655 121.438 115.700 0.138 0.000 2.659 129 S HA 0.505 4.975 4.470 -0.000 0.000 0.312 129 S C -0.868 173.655 174.600 -0.128 0.000 1.114 129 S CA -0.420 57.798 58.200 0.029 0.000 1.063 129 S CB 1.483 64.781 63.200 0.162 0.000 0.996 129 S HN 0.367 nan 8.310 nan 0.000 0.478 130 L N 4.710 125.768 121.223 -0.274 0.000 2.272 130 L HA 0.724 5.063 4.340 -0.000 0.000 0.289 130 L C -1.729 174.937 176.870 -0.339 0.000 1.032 130 L CA -0.093 54.623 54.840 -0.208 0.000 0.810 130 L CB 0.009 41.989 42.059 -0.131 0.000 1.205 130 L HN 0.491 nan 8.230 nan 0.000 0.422 131 F N 4.376 124.340 119.950 0.023 0.000 2.532 131 F HA 0.919 5.445 4.527 -0.001 0.000 0.321 131 F C 0.301 176.148 175.800 0.079 0.000 1.089 131 F CA -0.141 57.909 58.000 0.083 0.000 0.926 131 F CB 2.015 41.144 39.000 0.214 0.000 1.168 131 F HN 0.715 nan 8.300 nan 0.000 0.459 132 A N 1.789 124.733 122.820 0.208 0.000 2.522 132 A HA 0.609 4.929 4.320 -0.000 0.000 0.291 132 A C -1.253 176.353 177.584 0.038 0.000 1.039 132 A CA -1.249 50.849 52.037 0.102 0.000 0.643 132 A CB 1.159 20.201 19.000 0.069 0.000 1.310 132 A HN 0.863 nan 8.150 nan 0.000 0.436 133 R N 0.269 120.765 120.500 -0.005 0.000 2.537 133 R HA 0.497 4.837 4.340 -0.000 0.000 0.280 133 R C 0.891 177.180 176.300 -0.018 0.000 1.058 133 R CA 0.778 56.859 56.100 -0.032 0.000 1.057 133 R CB 0.416 30.675 30.300 -0.069 0.000 0.973 133 R HN 2.542 nan 8.270 nan 0.000 0.438 134 G N 2.796 111.583 108.800 -0.022 0.000 2.213 134 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 134 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 134 G C 0.097 174.977 174.900 -0.034 0.000 0.991 134 G CA 0.066 45.153 45.100 -0.022 0.000 0.629 134 G HN 0.587 nan 8.290 nan 0.000 0.517 135 I N 2.150 122.699 120.570 -0.034 0.000 2.337 135 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 135 I C 0.988 177.081 176.117 -0.039 0.000 1.041 135 I CA -0.908 60.353 61.300 -0.064 0.000 1.199 135 I CB 1.123 39.069 38.000 -0.089 0.000 1.370 135 I HN -0.039 nan 8.210 nan 0.000 0.470 136 N N 5.240 123.911 118.700 -0.049 0.000 2.188 136 N HA 0.026 4.766 4.740 -0.000 0.000 0.184 136 N C 0.309 175.809 175.510 -0.018 0.000 1.018 136 N CA 1.276 54.310 53.050 -0.028 0.000 0.858 136 N CB 0.605 39.071 38.487 -0.035 0.000 0.989 136 N HN 0.520 nan 8.380 nan 0.000 0.426 137 I N 1.546 122.072 120.570 -0.073 0.000 2.569 137 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 137 I C -0.385 175.586 176.117 -0.243 0.000 1.088 137 I CA -0.919 60.322 61.300 -0.098 0.000 1.047 137 I CB 1.342 39.254 38.000 -0.147 0.000 1.237 137 I HN 0.134 nan 8.210 nan 0.000 0.421 138 H N 6.738 125.573 119.070 -0.392 0.000 3.016 138 H HA 0.115 4.671 4.556 -0.000 0.000 0.345 138 H C -1.294 173.619 175.328 -0.691 0.000 1.066 138 H CA -0.107 55.511 56.048 -0.717 0.000 1.390 138 H CB 0.301 29.240 29.762 -1.372 0.000 1.344 138 H HN 0.490 nan 8.280 nan 0.000 0.605 139 L N 3.677 124.526 121.223 -0.624 0.000 2.275 139 L HA 0.202 4.542 4.340 -0.000 0.000 0.288 139 L C 0.421 177.083 176.870 -0.347 0.000 1.046 139 L CA -0.550 53.929 54.840 -0.602 0.000 0.805 139 L CB 0.791 42.279 42.059 -0.950 0.000 1.193 139 L HN 0.551 nan 8.230 nan 0.000 0.426 140 H N 1.746 120.804 119.070 -0.019 0.000 2.517 140 H HA 0.421 4.977 4.556 -0.001 0.000 0.317 140 H C -0.285 175.318 175.328 0.458 0.000 1.080 140 H CA -0.056 56.126 56.048 0.225 0.000 1.301 140 H CB 2.078 31.956 29.762 0.193 0.000 1.425 140 H HN 0.516 nan 8.280 nan 0.000 0.471 141 T N 2.615 117.530 114.554 0.601 0.000 2.812 141 T HA 0.531 4.881 4.350 -0.000 0.000 0.294 141 T C -0.716 174.290 174.700 0.510 0.000 1.159 141 T CA -0.762 61.667 62.100 0.550 0.000 1.008 141 T CB 1.865 70.984 68.868 0.419 0.000 1.289 141 T HN 0.601 nan 8.240 nan 0.000 0.514 142 R N 1.048 121.830 120.500 0.471 0.000 2.750 142 R HA 0.647 4.987 4.340 -0.000 0.000 0.281 142 R C -1.295 174.952 176.300 -0.088 0.000 0.972 142 R CA -0.842 55.377 56.100 0.197 0.000 0.912 142 R CB 2.067 32.497 30.300 0.218 0.000 1.187 142 R HN 0.520 nan 8.270 nan 0.000 0.464 143 L N 3.048 123.992 121.223 -0.466 0.000 2.305 143 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 143 L C -1.485 174.845 176.870 -0.900 0.000 1.013 143 L CA -0.515 53.785 54.840 -0.901 0.000 0.819 143 L CB 0.627 42.059 42.059 -1.045 0.000 1.227 143 L HN 0.569 nan 8.230 nan 0.000 0.417 144 Y N 3.491 123.419 120.300 -0.621 0.000 2.602 144 Y HA 0.561 5.110 4.550 -0.000 0.000 0.330 144 Y C -0.609 174.862 175.900 -0.715 0.000 1.114 144 Y CA -0.353 57.429 58.100 -0.529 0.000 1.182 144 Y CB 1.719 40.083 38.460 -0.161 0.000 1.305 144 Y HN 0.359 nan 8.280 nan 0.000 0.502 145 F N 0.548 120.519 119.950 0.035 0.000 2.480 145 F HA 0.227 4.754 4.527 -0.000 0.000 0.329 145 F C 0.875 176.734 175.800 0.098 0.000 1.091 145 F CA -1.052 56.914 58.000 -0.055 0.000 0.972 145 F CB 1.142 39.982 39.000 -0.267 0.000 1.150 145 F HN 0.549 nan 8.300 nan 0.000 0.467 146 D N -0.092 120.517 120.400 0.347 0.000 2.269 146 D HA -0.171 4.468 4.640 -0.000 0.000 0.208 146 D C 0.927 177.354 176.300 0.213 0.000 0.963 146 D CA 1.012 55.159 54.000 0.245 0.000 0.864 146 D CB -0.461 40.466 40.800 0.211 0.000 0.936 146 D HN 0.595 nan 8.370 nan 0.000 0.505 147 D N 0.109 120.669 120.400 0.266 0.000 2.328 147 D HA -0.070 4.570 4.640 -0.000 0.000 0.221 147 D C 0.437 176.815 176.300 0.131 0.000 1.072 147 D CA 0.080 54.186 54.000 0.176 0.000 0.850 147 D CB -0.145 40.763 40.800 0.179 0.000 0.922 147 D HN 0.147 nan 8.370 nan 0.000 0.516 148 E N 0.257 120.550 120.200 0.156 0.000 2.736 148 E HA 0.289 4.639 4.350 -0.000 0.000 0.208 148 E C 1.188 177.852 176.600 0.107 0.000 0.996 148 E CA -0.275 56.198 56.400 0.123 0.000 1.104 148 E CB 1.048 30.845 29.700 0.163 0.000 1.111 148 E HN 0.276 nan 8.360 nan 0.000 0.455 149 A N 0.691 123.563 122.820 0.087 0.000 1.958 149 A HA -0.294 4.026 4.320 -0.000 0.000 0.221 149 A C 2.122 179.728 177.584 0.038 0.000 1.178 149 A CA 1.595 53.667 52.037 0.058 0.000 0.642 149 A CB -0.242 18.787 19.000 0.049 0.000 0.816 149 A HN 0.260 nan 8.150 nan 0.000 0.453 150 Q N -1.339 118.484 119.800 0.038 0.000 2.119 150 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 150 Q C 2.274 178.290 176.000 0.027 0.000 0.972 150 Q CA 1.243 57.061 55.803 0.026 0.000 0.847 150 Q CB -0.237 28.515 28.738 0.023 0.000 0.903 150 Q HN 0.701 nan 8.270 nan 0.000 0.433 151 A N 0.453 123.299 122.820 0.044 0.000 2.021 151 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 151 A C 1.572 179.185 177.584 0.048 0.000 1.163 151 A CA 0.845 52.914 52.037 0.054 0.000 0.676 151 A CB -0.186 18.862 19.000 0.079 0.000 0.818 151 A HN 0.309 nan 8.150 nan 0.000 0.453 152 N N 0.886 119.609 118.700 0.038 0.000 2.244 152 N HA -0.054 4.686 4.740 -0.000 0.000 0.183 152 N C 1.639 177.102 175.510 -0.077 0.000 1.016 152 N CA 1.381 54.406 53.050 -0.042 0.000 0.866 152 N CB -0.420 38.044 38.487 -0.039 0.000 0.980 152 N HN 0.459 nan 8.380 nan 0.000 0.430 153 A N 0.321 123.121 122.820 -0.033 0.000 2.119 153 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 153 A C 1.784 179.352 177.584 -0.027 0.000 1.152 153 A CA 0.894 52.912 52.037 -0.032 0.000 0.708 153 A CB 0.061 19.052 19.000 -0.014 0.000 0.805 153 A HN 0.126 nan 8.150 nan 0.000 0.460 154 K N -1.427 118.963 120.400 -0.017 0.000 2.374 154 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 154 K C -0.104 176.491 176.600 -0.008 0.000 1.040 154 K CA -0.253 56.029 56.287 -0.009 0.000 1.085 154 K CB 0.290 32.792 32.500 0.003 0.000 0.873 154 K HN 0.396 nan 8.250 nan 0.000 0.539 155 C N 2.692 121.979 119.300 -0.021 0.000 2.648 155 C HA 0.128 4.588 4.460 -0.000 0.000 0.415 155 C C -1.248 173.723 174.990 -0.031 0.000 1.366 155 C CA -1.624 57.386 59.018 -0.013 0.000 1.756 155 C CB 0.491 28.214 27.740 -0.029 0.000 2.549 155 C HN 0.262 nan 8.230 nan 0.000 0.597 156 P HA -0.081 nan 4.420 nan 0.000 0.219 156 P C 1.459 178.734 177.300 -0.042 0.000 1.150 156 P CA 1.061 64.144 63.100 -0.028 0.000 0.814 156 P CB 0.094 31.779 31.700 -0.025 0.000 0.787 157 V N -0.818 119.059 119.914 -0.063 0.000 2.407 157 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 157 V C 2.236 178.308 176.094 -0.037 0.000 1.041 157 V CA 1.191 63.434 62.300 -0.094 0.000 1.040 157 V CB -1.006 30.700 31.823 -0.195 0.000 0.671 157 V HN 0.035 nan 8.190 nan 0.000 0.455 158 L N 0.527 121.707 121.223 -0.073 0.000 2.156 158 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 158 L C 1.974 178.812 176.870 -0.054 0.000 1.095 158 L CA 1.654 56.426 54.840 -0.113 0.000 0.770 158 L CB -0.907 40.935 42.059 -0.361 0.000 0.914 158 L HN 0.307 nan 8.230 nan 0.000 0.439 159 N N -0.860 117.813 118.700 -0.045 0.000 2.515 159 N HA -0.007 4.733 4.740 -0.000 0.000 0.185 159 N C 1.647 177.157 175.510 0.000 0.000 1.109 159 N CA 0.481 53.516 53.050 -0.025 0.000 0.903 159 N CB 0.164 38.636 38.487 -0.025 0.000 0.969 159 N HN 0.384 nan 8.380 nan 0.000 0.450 160 L N 0.390 121.624 121.223 0.019 0.000 2.341 160 L HA 0.151 4.491 4.340 -0.000 0.000 0.214 160 L C 0.545 177.451 176.870 0.061 0.000 1.115 160 L CA 0.279 55.144 54.840 0.041 0.000 0.820 160 L CB 0.086 42.177 42.059 0.053 0.000 0.944 160 L HN -0.007 nan 8.230 nan 0.000 0.452 161 I N 0.449 121.059 120.570 0.067 0.000 2.406 161 I HA -0.046 4.124 4.170 -0.000 0.000 0.293 161 I C 1.289 177.417 176.117 0.019 0.000 1.101 161 I CA 0.022 61.354 61.300 0.053 0.000 1.334 161 I CB 0.753 38.781 38.000 0.047 0.000 1.421 161 I HN 0.183 nan 8.210 nan 0.000 0.513 162 E N 4.233 124.443 120.200 0.016 0.000 2.048 162 E HA -0.214 4.136 4.350 -0.000 0.000 0.202 162 E C 0.334 176.932 176.600 -0.004 0.000 1.021 162 E CA 1.203 57.606 56.400 0.005 0.000 0.825 162 E CB 0.053 29.756 29.700 0.005 0.000 0.756 162 E HN 0.577 nan 8.360 nan 0.000 0.454 163 Q N 0.210 120.005 119.800 -0.009 0.000 2.294 163 Q HA 0.091 4.431 4.340 -0.000 0.000 0.257 163 Q C -1.906 174.082 176.000 -0.019 0.000 0.955 163 Q CA -1.561 54.233 55.803 -0.015 0.000 0.936 163 Q CB 0.989 29.716 28.738 -0.018 0.000 1.188 163 Q HN 0.046 nan 8.270 nan 0.000 0.420 164 P HA -0.177 nan 4.420 nan 0.000 0.219 164 P C 0.728 178.013 177.300 -0.025 0.000 1.146 164 P CA 1.254 64.340 63.100 -0.023 0.000 0.808 164 P CB 0.512 32.201 31.700 -0.019 0.000 0.779 165 Q N -1.000 118.785 119.800 -0.025 0.000 2.224 165 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 165 Q C 2.025 178.004 176.000 -0.035 0.000 0.970 165 Q CA 1.190 56.977 55.803 -0.027 0.000 0.865 165 Q CB -0.470 28.252 28.738 -0.027 0.000 0.922 165 Q HN 0.282 nan 8.270 nan 0.000 0.445 166 R N -0.159 120.316 120.500 -0.041 0.000 2.240 166 R HA 0.119 4.459 4.340 -0.000 0.000 0.203 166 R C 1.837 178.104 176.300 -0.054 0.000 1.011 166 R CA 0.361 56.426 56.100 -0.058 0.000 1.007 166 R CB 0.102 30.363 30.300 -0.066 0.000 0.911 166 R HN 0.194 nan 8.270 nan 0.000 0.468 167 R N 0.819 121.295 120.500 -0.040 0.000 2.148 167 R HA -0.063 4.276 4.340 -0.000 0.000 0.223 167 R C 1.648 177.933 176.300 -0.025 0.000 1.088 167 R CA 0.902 56.977 56.100 -0.041 0.000 0.985 167 R CB 0.018 30.283 30.300 -0.059 0.000 0.880 167 R HN 0.311 nan 8.270 nan 0.000 0.451 168 E N 0.016 120.207 120.200 -0.015 0.000 2.204 168 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 168 E C 1.804 178.427 176.600 0.039 0.000 0.990 168 E CA 1.637 58.042 56.400 0.009 0.000 0.821 168 E CB 0.005 29.705 29.700 0.000 0.000 0.750 168 E HN 0.435 nan 8.360 nan 0.000 0.477 169 T N -0.958 113.606 114.554 0.017 0.000 2.962 169 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 169 T C 1.710 176.513 174.700 0.172 0.000 1.088 169 T CA 0.556 62.669 62.100 0.022 0.000 1.127 169 T CB -0.102 68.721 68.868 -0.076 0.000 0.883 169 T HN 0.091 nan 8.240 nan 0.000 0.493 170 L N -0.004 121.343 121.223 0.206 0.000 2.592 170 L HA 0.451 4.791 4.340 -0.000 0.000 0.227 170 L C 0.382 177.436 176.870 0.307 0.000 1.127 170 L CA -0.059 54.998 54.840 0.362 0.000 0.884 170 L CB -0.109 42.133 42.059 0.305 0.000 1.065 170 L HN 0.262 nan 8.230 nan 0.000 0.457 171 I N 0.932 121.648 120.570 0.243 0.000 2.304 171 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 171 I C 0.562 176.820 176.117 0.234 0.000 1.018 171 I CA -0.281 61.123 61.300 0.173 0.000 1.260 171 I CB 1.383 39.453 38.000 0.117 0.000 1.390 171 I HN -0.045 nan 8.210 nan 0.000 0.475 172 A N 5.465 128.385 122.820 0.166 0.000 2.366 172 A HA 0.644 4.964 4.320 -0.000 0.000 0.272 172 A C 0.329 178.101 177.584 0.314 0.000 1.135 172 A CA -0.553 51.646 52.037 0.271 0.000 0.804 172 A CB 0.311 19.387 19.000 0.126 0.000 1.064 172 A HN 0.715 nan 8.150 nan 0.000 0.499 173 K N 2.554 123.118 120.400 0.273 0.000 2.276 173 K HA 0.418 4.738 4.320 -0.000 0.000 0.283 173 K C 0.191 176.907 176.600 0.193 0.000 1.044 173 K CA -0.443 55.971 56.287 0.212 0.000 0.944 173 K CB 0.361 32.934 32.500 0.122 0.000 1.012 173 K HN 0.887 nan 8.250 nan 0.000 0.472 174 R N 1.167 121.737 120.500 0.118 0.000 2.389 174 R HA 0.471 4.811 4.340 -0.000 0.000 0.295 174 R C -0.026 176.195 176.300 -0.131 0.000 1.075 174 R CA 0.328 56.329 56.100 -0.164 0.000 1.005 174 R CB -0.099 30.079 30.300 -0.203 0.000 0.987 174 R HN 1.006 nan 8.270 nan 0.000 0.452 175 C N 0.354 119.540 119.300 -0.190 0.000 3.311 175 C HA 0.639 5.099 4.460 -0.000 0.000 0.366 175 C C -1.155 173.757 174.990 -0.130 0.000 1.694 175 C CA -1.020 57.930 59.018 -0.114 0.000 1.244 175 C CB 1.635 29.337 27.740 -0.063 0.000 2.038 175 C HN 0.803 nan 8.230 nan 0.000 0.436 176 E N -0.073 120.079 120.200 -0.080 0.000 2.263 176 E HA 0.625 4.975 4.350 -0.000 0.000 0.268 176 E C -1.680 174.897 176.600 -0.039 0.000 0.884 176 E CA -0.433 55.929 56.400 -0.064 0.000 0.766 176 E CB 2.395 32.063 29.700 -0.052 0.000 1.196 176 E HN 0.544 nan 8.360 nan 0.000 0.416 177 V N 3.995 123.892 119.914 -0.028 0.000 2.349 177 V HA 0.153 4.272 4.120 -0.000 0.000 0.284 177 V C -0.356 175.740 176.094 0.002 0.000 1.014 177 V CA -0.674 61.620 62.300 -0.011 0.000 0.826 177 V CB 1.294 33.111 31.823 -0.009 0.000 1.009 177 V HN 0.844 nan 8.190 nan 0.000 0.431 178 D N 4.414 124.816 120.400 0.002 0.000 2.723 178 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 178 D C 1.316 177.619 176.300 0.005 0.000 1.138 178 D CA 1.534 55.538 54.000 0.007 0.000 0.676 178 D CB -0.933 39.877 40.800 0.017 0.000 1.069 178 D HN 1.375 nan 8.370 nan 0.000 0.430 179 G N -0.551 108.247 108.800 -0.003 0.000 2.179 179 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 179 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 179 G C 0.329 175.228 174.900 -0.003 0.000 0.977 179 G CA 0.885 45.982 45.100 -0.005 0.000 0.641 179 G HN 0.553 nan 8.290 nan 0.000 0.533 180 K N 1.260 121.662 120.400 0.003 0.000 2.138 180 K HA 0.645 4.964 4.320 -0.000 0.000 0.263 180 K C 0.418 177.013 176.600 -0.008 0.000 0.965 180 K CA -0.184 56.112 56.287 0.015 0.000 0.868 180 K CB 0.831 33.358 32.500 0.044 0.000 1.083 180 K HN 0.015 nan 8.250 nan 0.000 0.443 181 T N 2.518 117.066 114.554 -0.010 0.000 2.817 181 T HA 0.457 4.807 4.350 -0.000 0.000 0.295 181 T C -0.513 174.145 174.700 -0.071 0.000 0.958 181 T CA -0.124 61.934 62.100 -0.070 0.000 1.157 181 T CB 0.546 69.385 68.868 -0.049 0.000 0.898 181 T HN 0.588 nan 8.240 nan 0.000 0.536 182 A N 3.643 126.359 122.820 -0.173 0.000 2.435 182 A HA 0.760 5.079 4.320 -0.000 0.000 0.304 182 A C -1.609 175.837 177.584 -0.230 0.000 1.064 182 A CA -0.841 51.132 52.037 -0.106 0.000 0.727 182 A CB 1.213 20.181 19.000 -0.053 0.000 1.284 182 A HN 0.773 nan 8.150 nan 0.000 0.415 183 Y N 0.456 120.797 120.300 0.069 0.000 2.376 183 Y HA 0.594 5.144 4.550 -0.000 0.000 0.340 183 Y C 0.443 176.375 175.900 0.054 0.000 0.965 183 Y CA -0.416 57.748 58.100 0.105 0.000 1.078 183 Y CB 1.944 40.532 38.460 0.214 0.000 1.193 183 Y HN 0.763 nan 8.280 nan 0.000 0.452 184 R N 3.441 124.058 120.500 0.195 0.000 2.265 184 R HA 0.462 4.801 4.340 -0.000 0.000 0.319 184 R C -1.952 174.478 176.300 0.217 0.000 1.006 184 R CA -0.506 55.653 56.100 0.098 0.000 0.880 184 R CB 0.526 30.846 30.300 0.033 0.000 1.077 184 R HN 0.640 nan 8.270 nan 0.000 0.454 185 F N 4.734 124.667 119.950 -0.028 0.000 2.610 185 F HA 0.337 4.864 4.527 -0.000 0.000 0.355 185 F C -1.210 174.660 175.800 0.116 0.000 1.140 185 F CA -1.090 56.956 58.000 0.076 0.000 1.037 185 F CB 1.008 40.114 39.000 0.176 0.000 1.287 185 F HN 0.489 nan 8.300 nan 0.000 0.457 186 D N 6.399 126.639 120.400 -0.266 0.000 2.210 186 D HA 0.389 5.029 4.640 -0.000 0.000 0.249 186 D C -0.052 176.017 176.300 -0.386 0.000 1.078 186 D CA 0.183 54.077 54.000 -0.176 0.000 0.875 186 D CB 2.229 43.050 40.800 0.035 0.000 1.175 186 D HN 0.416 nan 8.370 nan 0.000 0.440 187 I N 2.244 122.727 120.570 -0.144 0.000 2.339 187 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 187 I C 0.420 176.596 176.117 0.098 0.000 0.994 187 I CA -0.573 60.669 61.300 -0.097 0.000 1.191 187 I CB 1.117 39.153 38.000 0.060 0.000 1.343 187 I HN -0.044 nan 8.210 nan 0.000 0.458 188 R N 6.230 126.758 120.500 0.047 0.000 2.275 188 R HA 0.433 4.773 4.340 -0.000 0.000 0.326 188 R C 0.792 177.183 176.300 0.151 0.000 0.973 188 R CA -0.400 55.757 56.100 0.095 0.000 0.854 188 R CB 1.256 31.548 30.300 -0.012 0.000 1.156 188 R HN 0.680 nan 8.270 nan 0.000 0.487 189 I N 0.766 121.471 120.570 0.224 0.000 2.226 189 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 189 I C 1.069 177.319 176.117 0.223 0.000 1.100 189 I CA 1.413 62.888 61.300 0.291 0.000 1.374 189 I CB 0.039 38.112 38.000 0.121 0.000 1.057 189 I HN 0.507 nan 8.210 nan 0.000 0.413 190 Q N -0.275 119.593 119.800 0.114 0.000 2.416 190 Q HA 0.478 4.818 4.340 -0.000 0.000 0.281 190 Q C -0.275 175.737 176.000 0.021 0.000 1.067 190 Q CA 0.069 55.911 55.803 0.064 0.000 0.809 190 Q CB 2.345 31.108 28.738 0.042 0.000 1.418 190 Q HN 0.305 nan 8.270 nan 0.000 0.411 191 G N 2.114 110.915 108.800 0.003 0.000 2.484 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 191 G C -0.742 174.136 174.900 -0.037 0.000 1.250 191 G CA -0.050 45.037 45.100 -0.022 0.000 0.926 191 G HN 0.733 nan 8.290 nan 0.000 0.581 192 E N 1.663 121.832 120.200 -0.052 0.000 2.415 192 E HA 0.393 4.743 4.350 -0.000 0.000 0.260 192 E C 1.284 177.837 176.600 -0.078 0.000 1.016 192 E CA 1.032 57.394 56.400 -0.063 0.000 0.924 192 E CB -0.399 29.259 29.700 -0.070 0.000 0.961 192 E HN 2.378 nan 8.360 nan 0.000 0.459 193 G N 4.089 112.845 108.800 -0.074 0.000 2.160 193 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 193 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 193 G C 0.088 174.930 174.900 -0.097 0.000 1.022 193 G CA 0.456 45.504 45.100 -0.086 0.000 0.741 193 G HN 0.691 nan 8.290 nan 0.000 0.508 194 E N 0.965 121.114 120.200 -0.086 0.000 2.558 194 E HA 0.262 4.612 4.350 -0.000 0.000 0.255 194 E C 0.758 177.235 176.600 -0.205 0.000 0.968 194 E CA 0.455 56.797 56.400 -0.097 0.000 0.939 194 E CB 0.244 29.912 29.700 -0.052 0.000 0.921 194 E HN 0.267 nan 8.360 nan 0.000 0.477 195 T N 3.251 117.610 114.554 -0.325 0.000 2.930 195 T HA 0.084 4.434 4.350 -0.000 0.000 0.306 195 T C -0.089 174.056 174.700 -0.926 0.000 1.045 195 T CA -0.678 61.085 62.100 -0.562 0.000 1.134 195 T CB 0.960 69.460 68.868 -0.613 0.000 0.961 195 T HN 0.253 nan 8.240 nan 0.000 0.545 196 V N 4.269 123.776 119.914 -0.678 0.000 2.521 196 V HA 0.234 4.354 4.120 -0.000 0.000 0.286 196 V C -0.323 175.198 176.094 -0.954 0.000 1.034 196 V CA 0.072 61.966 62.300 -0.677 0.000 1.045 196 V CB -0.495 31.030 31.823 -0.496 0.000 0.974 196 V HN 0.616 nan 8.190 nan 0.000 0.480 197 F N 4.696 124.418 119.950 -0.379 0.000 2.508 197 F HA 0.699 5.226 4.527 -0.000 0.000 0.325 197 F C -0.118 175.473 175.800 -0.349 0.000 1.090 197 F CA -0.992 56.820 58.000 -0.313 0.000 0.945 197 F CB 1.361 40.279 39.000 -0.138 0.000 1.156 197 F HN 0.256 nan 8.300 nan 0.000 0.463 198 F N 0.596 120.731 119.950 0.309 0.000 2.450 198 F HA 0.497 5.024 4.527 -0.001 0.000 0.328 198 F C -0.167 175.684 175.800 0.085 0.000 1.068 198 F CA -0.938 57.193 58.000 0.218 0.000 1.007 198 F CB 1.127 40.318 39.000 0.317 0.000 1.251 198 F HN 0.269 nan 8.300 nan 0.000 0.492 199 D N 0.674 121.241 120.400 0.277 0.000 2.896 199 D HA 0.559 5.199 4.640 -0.000 0.000 0.241 199 D C -1.251 175.087 176.300 0.064 0.000 1.188 199 D CA -0.221 53.777 54.000 -0.003 0.000 0.879 199 D CB 1.198 42.016 40.800 0.029 0.000 1.553 199 D HN 0.309 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.938 119.950 -0.020 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 200 F CB 0.000 38.930 39.000 -0.117 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574